NPASS drugs

Drug Information

Drug ID:	NPD6637
Drug Name:	Lacidipine
Molecular Formula:	C26H33NO6
Canonical SMILES:	CCOC(=O)C1=C(C)NC(=C(C1c1ccccc1/C=C/C(=O)OC(C)(C)C)C(=O)OCC)C
Standard InCHI:	InChI=1S/C26H33NO6/c1-8-31-24(29)21-16(3)27-17(4)22(25(30)32-9-2)23(21)19-13-11-10-12-18(19)14-15-20(28)33-26(5,6)7/h10-15,23,27H,8-9H2,1-7H3/b15-14+
Standard InCHIKey:	GKQPCPXONLDCMU-CCEZHUSRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6637

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	95
0.1-0.2	636
0.2-0.3	1562
0.3-0.4	3991
0.4-0.5	11616
0.5-0.6	11555
0.6-0.7	1396
0.7-0.8	39
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7413	NPC190945
Intermediate Similarity	0.7313	NPC472165
Intermediate Similarity	0.7302	NPC270699
Intermediate Similarity	0.7302	NPC82899
Intermediate Similarity	0.7266	NPC210092
Intermediate Similarity	0.7231	NPC152812
Intermediate Similarity	0.7222	NPC305912
Intermediate Similarity	0.7222	NPC1082
Intermediate Similarity	0.7188	NPC307651
Intermediate Similarity	0.7152	NPC36836
Intermediate Similarity	0.7152	NPC63370
Intermediate Similarity	0.7143	NPC214067
Intermediate Similarity	0.7143	NPC251854
Intermediate Similarity	0.7143	NPC93084
Intermediate Similarity	0.7143	NPC196246
Intermediate Similarity	0.7109	NPC128368
Intermediate Similarity	0.7087	NPC474157
Intermediate Similarity	0.7087	NPC210089
Intermediate Similarity	0.7087	NPC323007
Intermediate Similarity	0.708	NPC473423
Intermediate Similarity	0.7077	NPC149691
Intermediate Similarity	0.7068	NPC475804
Intermediate Similarity	0.7068	NPC475827
Intermediate Similarity	0.7068	NPC473243
Intermediate Similarity	0.7068	NPC474223
Intermediate Similarity	0.7068	NPC280827
Intermediate Similarity	0.7068	NPC474222
Intermediate Similarity	0.7068	NPC243059
Intermediate Similarity	0.7063	NPC40178
Intermediate Similarity	0.7063	NPC469636
Intermediate Similarity	0.7063	NPC17417
Intermediate Similarity	0.7063	NPC10251
Intermediate Similarity	0.7045	NPC64340
Intermediate Similarity	0.704	NPC477251
Intermediate Similarity	0.7034	NPC77273
Intermediate Similarity	0.7015	NPC50872
Intermediate Similarity	0.7007	NPC470818
Intermediate Similarity	0.7007	NPC473082
Intermediate Similarity	0.7	NPC472164
Remote Similarity	0.6992	NPC474112
Remote Similarity	0.6992	NPC204784
Remote Similarity	0.6985	NPC469742
Remote Similarity	0.6984	NPC20485
Remote Similarity	0.6984	NPC56493
Remote Similarity	0.6984	NPC47536
Remote Similarity	0.697	NPC84129
Remote Similarity	0.697	NPC45794
Remote Similarity	0.696	NPC209632
Remote Similarity	0.6953	NPC167504
Remote Similarity	0.6935	NPC474365
Remote Similarity	0.6935	NPC301943
Remote Similarity	0.6929	NPC114741
Remote Similarity	0.6929	NPC147561
Remote Similarity	0.6929	NPC182549
Remote Similarity	0.6929	NPC83628
Remote Similarity	0.6929	NPC265407
Remote Similarity	0.6923	NPC153053
Remote Similarity	0.6912	NPC474254
Remote Similarity	0.6912	NPC474159
Remote Similarity	0.6912	NPC472703
Remote Similarity	0.6906	NPC195224
Remote Similarity	0.6905	NPC119271
Remote Similarity	0.6899	NPC474689
Remote Similarity	0.6899	NPC280789
Remote Similarity	0.6894	NPC190298
Remote Similarity	0.6885	NPC179411
Remote Similarity	0.688	NPC114594
Remote Similarity	0.6879	NPC472418
Remote Similarity	0.6875	NPC174099
Remote Similarity	0.687	NPC306740
Remote Similarity	0.687	NPC474095
Remote Similarity	0.6866	NPC202015
Remote Similarity	0.6864	NPC84288
Remote Similarity	0.6861	NPC8990
Remote Similarity	0.6861	NPC472704
Remote Similarity	0.6861	NPC12881
Remote Similarity	0.6861	NPC140118
Remote Similarity	0.6857	NPC225103
Remote Similarity	0.6846	NPC272524
Remote Similarity	0.6833	NPC23453
Remote Similarity	0.6831	NPC238370
Remote Similarity	0.6831	NPC209851
Remote Similarity	0.6829	NPC146351
Remote Similarity	0.6829	NPC325497
Remote Similarity	0.6818	NPC476476
Remote Similarity	0.6815	NPC476225
Remote Similarity	0.6812	NPC246166
Remote Similarity	0.6812	NPC472694
Remote Similarity	0.6812	NPC472693
Remote Similarity	0.6812	NPC477369
Remote Similarity	0.6812	NPC473083
Remote Similarity	0.6809	NPC473443
Remote Similarity	0.6809	NPC475671
Remote Similarity	0.6809	NPC475452
Remote Similarity	0.6809	NPC472388
Remote Similarity	0.6803	NPC270654
Remote Similarity	0.6803	NPC226041
Remote Similarity	0.68	NPC60679
Remote Similarity	0.6797	NPC269023
Remote Similarity	0.6797	NPC99846
Remote Similarity	0.6794	NPC308744
Remote Similarity	0.6791	NPC89324
Remote Similarity	0.6788	NPC223351
Remote Similarity	0.6786	NPC51448
Remote Similarity	0.6786	NPC115797
Remote Similarity	0.6772	NPC51174
Remote Similarity	0.6772	NPC474111
Remote Similarity	0.6772	NPC329705
Remote Similarity	0.6769	NPC79496
Remote Similarity	0.6769	NPC321852
Remote Similarity	0.6767	NPC470820
Remote Similarity	0.6765	NPC311175
Remote Similarity	0.6765	NPC37641
Remote Similarity	0.6763	NPC100402
Remote Similarity	0.6763	NPC476599
Remote Similarity	0.6763	NPC9180
Remote Similarity	0.6763	NPC137416
Remote Similarity	0.6763	NPC470765
Remote Similarity	0.6763	NPC121272
Remote Similarity	0.6763	NPC477366
Remote Similarity	0.6763	NPC275576
Remote Similarity	0.6761	NPC291419
Remote Similarity	0.6761	NPC475478
Remote Similarity	0.6761	NPC472361
Remote Similarity	0.6761	NPC60825
Remote Similarity	0.6752	NPC96625
Remote Similarity	0.6748	NPC271475
Remote Similarity	0.6748	NPC78701
Remote Similarity	0.6748	NPC225060
Remote Similarity	0.6748	NPC145052
Remote Similarity	0.6748	NPC35448
Remote Similarity	0.6746	NPC31786
Remote Similarity	0.6746	NPC329282
Remote Similarity	0.6742	NPC474408
Remote Similarity	0.6742	NPC474685
Remote Similarity	0.6742	NPC217111
Remote Similarity	0.6742	NPC473869
Remote Similarity	0.6742	NPC221275
Remote Similarity	0.6741	NPC476096
Remote Similarity	0.6741	NPC470814
Remote Similarity	0.6739	NPC85511
Remote Similarity	0.6739	NPC228739
Remote Similarity	0.6739	NPC477362
Remote Similarity	0.6736	NPC471911
Remote Similarity	0.6736	NPC470143
Remote Similarity	0.6736	NPC474608
Remote Similarity	0.6736	NPC4242
Remote Similarity	0.6736	NPC322503
Remote Similarity	0.6723	NPC213156
Remote Similarity	0.6723	NPC240108
Remote Similarity	0.6719	NPC470391
Remote Similarity	0.6715	NPC160493
Remote Similarity	0.6715	NPC70973
Remote Similarity	0.6714	NPC190849
Remote Similarity	0.6714	NPC473220
Remote Similarity	0.6714	NPC472706
Remote Similarity	0.6714	NPC470753
Remote Similarity	0.6714	NPC477357
Remote Similarity	0.6714	NPC253681
Remote Similarity	0.6714	NPC169913
Remote Similarity	0.6714	NPC171007
Remote Similarity	0.6714	NPC477365
Remote Similarity	0.6713	NPC475493
Remote Similarity	0.6713	NPC475569
Remote Similarity	0.6713	NPC80599
Remote Similarity	0.6713	NPC472394
Remote Similarity	0.6712	NPC184109
Remote Similarity	0.6694	NPC221825
Remote Similarity	0.6693	NPC269457
Remote Similarity	0.6692	NPC260818
Remote Similarity	0.6691	NPC295664
Remote Similarity	0.669	NPC477893
Remote Similarity	0.669	NPC291638
Remote Similarity	0.669	NPC195647
Remote Similarity	0.669	NPC475508
Remote Similarity	0.669	NPC66761
Remote Similarity	0.669	NPC17877
Remote Similarity	0.669	NPC472577
Remote Similarity	0.6667	NPC15850
Remote Similarity	0.6667	NPC89886
Remote Similarity	0.6667	NPC472437
Remote Similarity	0.6667	NPC122235
Remote Similarity	0.6667	NPC196075
Remote Similarity	0.6667	NPC249912
Remote Similarity	0.6667	NPC92754
Remote Similarity	0.6667	NPC477370
Remote Similarity	0.6667	NPC234305
Remote Similarity	0.6667	NPC254233
Remote Similarity	0.6667	NPC276775
Remote Similarity	0.6667	NPC294458
Remote Similarity	0.6644	NPC472545
Remote Similarity	0.6644	NPC472551
Remote Similarity	0.6643	NPC470816
Remote Similarity	0.6643	NPC469519
Remote Similarity	0.6643	NPC477363
Remote Similarity	0.6642	NPC300827
Remote Similarity	0.6642	NPC473439
Remote Similarity	0.6641	NPC37622
Remote Similarity	0.6641	NPC212415
Remote Similarity	0.6641	NPC30594

Drug Structure

NPD6637 OpenBabel08211710072D 34 35 0 0 1 0 0 0 0 0999 V2000 -3.3679 -1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3281 -6.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3559 -6.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -4.8611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 -1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -2.4306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -3.4028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -1.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 -0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.8889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -0.4861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8420 -1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 1.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -5.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 0.9722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -3.4028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 2.4306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -1.9444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6839 0.9722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.8611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 1.4583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 26 1 0 0 0 0 6 26 1 0 0 0 0 7 26 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 27 1 0 0 0 0 17 22 2 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 20 28 2 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 24 29 2 0 0 0 0 24 31 1 0 0 0 0 25 30 2 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09236
ChEMBL	CHEMBL460291
IUPHAR/BPS
PharmaGKB
KEGG Drug	D04657
PubChem CID
ChEBI	135737
CAS Number	103890-78-4

Drug Properties

Molecular Weight	455.23
ALogP	2.0022
MLogP	3.55
XLogP	7.387
HDA	7
HBD	1
Rotatable Bonds	18
TPSA	90.93
RO5 Violation	2